CID 44147714

70788-32-8

Structural Information

Molecular Formula
C22H44O5S
SMILES
CCCCCCCCCCCCC(C(=O)OCC(CC)CCCC)S(=O)(=O)O
InChI
InChI=1S/C22H44O5S/c1-4-7-9-10-11-12-13-14-15-16-18-21(28(24,25)26)22(23)27-19-20(6-3)17-8-5-2/h20-21H,4-19H2,1-3H3,(H,24,25,26)
InChIKey
CEHGEQDDLWJUBU-UHFFFAOYSA-N
Compound name
1-(2-ethylhexoxy)-1-oxotetradecane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.29095 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.29823 208.9
[M+Na]+ 443.28017 208.8
[M-H]- 419.28367 205.0
[M+NH4]+ 438.32477 215.6
[M+K]+ 459.25411 205.1
[M+H-H2O]+ 403.28821 201.7
[M+HCOO]- 465.28915 219.8
[M+CH3COO]- 479.30480 225.2
[M+Na-2H]- 441.26562 202.4
[M]+ 420.29040 219.0
[M]- 420.29150 219.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.